[
  {
    "molid": "mol10119",
    "smiles": "Nc1cc(C(=O)O)cc([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(C(=O)O)cc([N+](=O)[O-])c1",
        "std_free_energy": -3.872509717941284,
        "relative_population": 0.708222082669897
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1cc(C(=O)[O-])cc([N+](=O)[O-])c1",
        "std_free_energy": -2.9857449531555176,
        "relative_population": 0.291777917330103
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc(C(=O)O)cc([N+](=O)[O-])c1",
        "std_free_energy": 6.249838829040527,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(C(=O)[O-])cc([N+](=O)[O-])c1",
        "std_free_energy": -10.799186706542969,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]